data_5RI # _chem_comp.id 5RI _chem_comp.name "N-methyl-2-[[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-25 _chem_comp.pdbx_modified_date 2014-09-05 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 410.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5RI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4C7T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 5RI CAB CAB C 0 1 N N N -8.580 5.328 -5.809 3.813 -3.279 0.549 CAB 5RI 1 5RI OAS OAS O 0 1 N N N -9.299 4.684 -4.744 4.831 -2.323 0.250 OAS 5RI 2 5RI CBA CBA C 0 1 Y N N -10.613 5.008 -4.526 4.471 -1.012 0.265 CBA 5RI 3 5RI CAK CAK C 0 1 Y N N -11.330 5.937 -5.304 3.165 -0.655 0.562 CAK 5RI 4 5RI CBD CBD C 0 1 Y N N -11.231 4.352 -3.453 5.413 -0.029 -0.012 CBD 5RI 5 5RI OAU OAU O 0 1 N N N -10.545 3.413 -2.708 6.698 -0.377 -0.299 OAU 5RI 6 5RI CAD CAD C 0 1 N N N -9.598 3.933 -1.759 7.015 -0.610 -1.673 CAD 5RI 7 5RI CBB CBB C 0 1 Y N N -12.558 4.611 -3.157 5.043 1.311 0.004 CBB 5RI 8 5RI OAT OAT O 0 1 N N N -13.136 3.925 -2.114 5.965 2.274 -0.267 OAT 5RI 9 5RI CAC CAC C 0 1 N N N -14.233 4.551 -1.443 5.515 3.630 -0.233 CAC 5RI 10 5RI CAL CAL C 0 1 Y N N -13.270 5.539 -3.937 3.736 1.666 0.296 CAL 5RI 11 5RI CAW CAW C 0 1 Y N N -12.675 6.212 -4.996 2.796 0.683 0.577 CAW 5RI 12 5RI NAQ NAQ N 0 1 N N N -13.473 7.066 -5.671 1.476 1.042 0.877 NAQ 5RI 13 5RI CAX CAX C 0 1 Y N N -13.161 8.123 -6.409 0.431 0.238 0.465 CAX 5RI 14 5RI NAO NAO N 0 1 Y N N -11.899 8.564 -6.521 -0.824 0.623 0.668 NAO 5RI 15 5RI NAM NAM N 0 1 Y N N -14.158 8.776 -7.059 0.681 -0.920 -0.141 NAM 5RI 16 5RI CAH CAH C 0 1 Y N N -13.888 9.838 -7.802 -0.318 -1.690 -0.536 CAH 5RI 17 5RI NAN NAN N 0 1 Y N N -12.647 10.275 -7.925 -1.568 -1.313 -0.331 NAN 5RI 18 5RI CAY CAY C 0 1 Y N N -11.642 9.635 -7.281 -1.826 -0.154 0.270 CAY 5RI 19 5RI NAR NAR N 0 1 N N N -10.409 10.086 -7.431 -3.133 0.242 0.479 NAR 5RI 20 5RI CAZ CAZ C 0 1 Y N N -9.289 9.589 -6.851 -4.179 -0.625 0.177 CAZ 5RI 21 5RI CAI CAI C 0 1 Y N N -9.210 9.447 -5.465 -3.970 -1.998 0.179 CAI 5RI 22 5RI CAF CAF C 0 1 Y N N -8.051 8.975 -4.865 -5.009 -2.855 -0.122 CAF 5RI 23 5RI CAG CAG C 0 1 Y N N -6.942 8.653 -5.651 -6.265 -2.356 -0.427 CAG 5RI 24 5RI CAJ CAJ C 0 1 Y N N -7.000 8.798 -7.038 -6.491 -0.997 -0.435 CAJ 5RI 25 5RI CBC CBC C 0 1 Y N N -8.177 9.269 -7.637 -5.451 -0.116 -0.126 CBC 5RI 26 5RI CAV CAV C 0 1 N N N -8.218 9.423 -9.165 -5.687 1.340 -0.126 CAV 5RI 27 5RI OAE OAE O 0 1 N N N -8.965 10.241 -9.706 -4.758 2.106 0.040 OAE 5RI 28 5RI NAP NAP N 0 1 N N N -7.405 8.602 -9.828 -6.933 1.821 -0.310 NAP 5RI 29 5RI CAA CAA C 0 1 N N N -7.356 8.702 -11.290 -7.167 3.267 -0.310 CAA 5RI 30 5RI HAB1 HAB1 H 0 0 N N N -7.548 4.949 -5.837 3.424 -3.094 1.551 HAB1 5RI 31 5RI HAB2 HAB2 H 0 0 N N N -9.075 5.114 -6.768 3.005 -3.189 -0.177 HAB2 5RI 32 5RI HAB3 HAB3 H 0 0 N N N -8.567 6.415 -5.638 4.233 -4.284 0.503 HAB3 5RI 33 5RI HAK HAK H 0 1 N N N -10.850 6.436 -6.133 2.433 -1.419 0.781 HAK 5RI 34 5RI HAD1 HAD1 H 0 0 N N N -9.115 3.100 -1.227 6.398 -1.423 -2.056 HAD1 5RI 35 5RI HAD2 HAD2 H 0 0 N N N -8.834 4.521 -2.288 6.822 0.295 -2.249 HAD2 5RI 36 5RI HAD3 HAD3 H 0 0 N N N -10.120 4.576 -1.035 8.068 -0.879 -1.762 HAD3 5RI 37 5RI HAL HAL H 0 1 N N N -14.307 5.734 -3.707 3.448 2.707 0.308 HAL 5RI 38 5RI HAC1 HAC1 H 0 0 N N N -14.594 3.895 -0.637 6.347 4.295 -0.467 HAC1 5RI 39 5RI HAC2 HAC2 H 0 0 N N N -13.902 5.509 -1.015 4.722 3.768 -0.968 HAC2 5RI 40 5RI HAC3 HAC3 H 0 0 N N N -15.047 4.731 -2.161 5.133 3.862 0.761 HAC3 5RI 41 5RI HAH HAH H 0 1 N N N -14.689 10.352 -8.312 -0.113 -2.630 -1.028 HAH 5RI 42 5RI HAQ HAQ H 0 1 N N N -14.452 6.872 -5.604 1.296 1.855 1.373 HAQ 5RI 43 5RI HAR HAR H 0 1 N N N -10.290 10.875 -8.034 -3.322 1.123 0.837 HAR 5RI 44 5RI HAI HAI H 0 1 N N N -10.060 9.707 -4.852 -2.994 -2.395 0.415 HAI 5RI 45 5RI HAF HAF H 0 1 N N N -8.007 8.857 -3.792 -4.842 -3.922 -0.119 HAF 5RI 46 5RI HAG HAG H 0 1 N N N -6.038 8.291 -5.184 -7.071 -3.035 -0.661 HAG 5RI 47 5RI HAJ HAJ H 0 1 N N N -6.143 8.549 -7.646 -7.471 -0.613 -0.675 HAJ 5RI 48 5RI HAP HAP H 0 1 N N N -6.842 7.934 -9.341 -7.674 1.209 -0.443 HAP 5RI 49 5RI HAA1 HAA1 H 0 0 N N N -6.643 7.963 -11.685 -6.863 3.684 0.650 HAA1 5RI 50 5RI HAA2 HAA2 H 0 0 N N N -8.356 8.505 -11.705 -6.586 3.729 -1.108 HAA2 5RI 51 5RI HAA3 HAA3 H 0 0 N N N -7.032 9.713 -11.578 -8.227 3.463 -0.472 HAA3 5RI 52 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 5RI CAB OAS SING N N 1 5RI OAS CBA SING N N 2 5RI CBA CAK SING Y N 3 5RI CBA CBD DOUB Y N 4 5RI CAK CAW DOUB Y N 5 5RI CBD OAU SING N N 6 5RI CBD CBB SING Y N 7 5RI OAU CAD SING N N 8 5RI CBB OAT SING N N 9 5RI CBB CAL DOUB Y N 10 5RI OAT CAC SING N N 11 5RI CAL CAW SING Y N 12 5RI CAW NAQ SING N N 13 5RI NAQ CAX SING N N 14 5RI CAX NAO SING Y N 15 5RI CAX NAM DOUB Y N 16 5RI NAO CAY DOUB Y N 17 5RI NAM CAH SING Y N 18 5RI CAH NAN DOUB Y N 19 5RI NAN CAY SING Y N 20 5RI CAY NAR SING N N 21 5RI NAR CAZ SING N N 22 5RI CAZ CAI SING Y N 23 5RI CAZ CBC DOUB Y N 24 5RI CAI CAF DOUB Y N 25 5RI CAF CAG SING Y N 26 5RI CAG CAJ DOUB Y N 27 5RI CAJ CBC SING Y N 28 5RI CBC CAV SING N N 29 5RI CAV OAE DOUB N N 30 5RI CAV NAP SING N N 31 5RI NAP CAA SING N N 32 5RI CAB HAB1 SING N N 33 5RI CAB HAB2 SING N N 34 5RI CAB HAB3 SING N N 35 5RI CAK HAK SING N N 36 5RI CAD HAD1 SING N N 37 5RI CAD HAD2 SING N N 38 5RI CAD HAD3 SING N N 39 5RI CAL HAL SING N N 40 5RI CAC HAC1 SING N N 41 5RI CAC HAC2 SING N N 42 5RI CAC HAC3 SING N N 43 5RI CAH HAH SING N N 44 5RI NAR HAR SING N N 45 5RI CAI HAI SING N N 46 5RI CAF HAF SING N N 47 5RI CAG HAG SING N N 48 5RI CAJ HAJ SING N N 49 5RI NAP HAP SING N N 50 5RI CAA HAA1 SING N N 51 5RI CAA HAA2 SING N N 52 5RI CAA HAA3 SING N N 53 5RI NAQ HAQ SING N N 54 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 5RI SMILES ACDLabs 12.01 "O=C(c3c(Nc1ncnc(n1)Nc2cc(OC)c(OC)c(OC)c2)cccc3)NC" 5RI InChI InChI 1.03 "InChI=1S/C20H22N6O4/c1-21-18(27)13-7-5-6-8-14(13)25-20-23-11-22-19(26-20)24-12-9-15(28-2)17(30-4)16(10-12)29-3/h5-11H,1-4H3,(H,21,27)(H2,22,23,24,25,26)" 5RI InChIKey InChI 1.03 UQGQBHYGCQYHMP-UHFFFAOYSA-N 5RI SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1ccccc1Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2" 5RI SMILES CACTVS 3.385 "CNC(=O)c1ccccc1Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2" 5RI SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(c(c(c3)OC)OC)OC" 5RI SMILES "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(c(c(c3)OC)OC)OC" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 5RI "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-2-({4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}amino)benzamide" 5RI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-methyl-2-[[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5RI "Create component" 2013-09-25 EBI 5RI "Other modification" 2013-10-16 EBI 5RI "Initial release" 2014-04-02 RCSB 5RI "Modify descriptor" 2014-09-05 RCSB #